Flutropium
Basic information
- CAS
754131-59-4- Standard SMILES
C[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2- InChIKey
OATDVDIMNNZTEY-MYWYYWIJSA-N- Molecular formula
- C24H29FNO3+
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.21314695
Overview
Flutropium is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a tertiary alcohol, a carboxylic ester, a quaternary ammonium ion, an organofluorine compound and an azabicycloalkane.
Names & identifiers
- Preferred name
- Flutropium
- IUPAC
- [(1R,5S)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
Names & synonyms
FlutropiumFlutropium ionFlutropium cationFlutropium [WHO-DD]UNII-TA73FX29IITA73FX29II754131-59-4(8R)-8-(2-Fluoroethyl)-3alpha-hydroxy-1alphaH,5alphaH-tropanium benzilateCHEMBL2110646CHEMBL5292015SCHEMBL29388868DTXSID90872495
Show more names
CHEBI:146214Q27289861(8R)-8-(2-FLUOROETHYL)-3.ALPHA.-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANIUM BENZILATE(3-endo,8-syn)-8-(2-fluoroethyl)-3-{[hydroxy(diphenyl)acetyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octanerel-(1R,5S)-8-(2-Fluoroethyl)-3-{[hydroxydi(phenyl)acetyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
Database identifiers
- CAS
754131-59-4- PubChem CID
- 656603
- DTXSID
DTXSID90872495- ChEMBL
CHEMBL2110646、CHEMBL5292015- ChEBI
CHEBI:146214- UNII
- TA73FX29II
- Nikkaji
- J269.514F、J397.475H
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 538
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Compound notes
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